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TiAsRu

Alexandria ALEX

Alex-ID: agm002190867 · Space group: P-62m (#189)

Basic Information

Formula
TiAsRu
Alex-ID
agm002190867
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
136.69
ų
Cell a
3.7998
Å
Cell b
6.4451
Å
Cell c
6.4451
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsRu
Ru
3.00 · 33.3%
As
3.00 · 33.3%
Ti
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.7045
eV/atom
Corrected total energy
-71.8015
eV
Raw total energy
-71.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

TiAsRu

Computed at

2018-06-10 08:46:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190867).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002190867
data_agm002190867
_cell_length_a     3.79979
_cell_length_b     6.44511
_cell_length_c     6.44511
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.69457
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ru1 Ru 0.00000 0.00000 0.24935 1.00000
  Ru2 Ru 0.00000 0.75065 0.75065 1.00000
  Ru3 Ru 0.00000 0.24935 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.33333 0.66667 1.00000
  As3 As 0.00000 0.66667 0.33333 1.00000
  Ti1 Ti 0.50000 0.58191 1.00000 1.00000
  Ti2 Ti 0.50000 0.41809 0.41809 1.00000
  Ti3 Ti 0.50000 1.00000 0.58191 1.00000
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